N-cyclopropyl-4-methoxy-2-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 629130
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1sccc1C)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N2O3S/c1-15-9-12-28-21(15)14-24-10-7-17(8-11-24)27-20-13-18(26-2)5-6-19(20)22(25)23-16-3-4-16/h5-6,9,12-13,16-17H,3-4,7-8,10-11,14H2,1-2H3,(H,23,25)
• InChIKey: WEISZQPLNVBXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-({1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3357725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31689376
• LogD (pH = 7.4): 2.0072083
• Log P: 3.3753662
• Molar Refractivity: 112.1655 cm^3
• Polarizability: 43.006157 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.75
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6